2-dodecyldotriacontanoic acid

C44H88O2 — CID 90853745

IUPAC2-dodecyldotriacontanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C44H88O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-43(44(45)46)41-39-37-35-33-14-12-10-8-6-4-2/h43H,3-42H2,1-2H3,(H,45,46)
InChIKeyROUTTXQHGGXYSU-UHFFFAOYSA-N
MW649.19 g/mol
LogP16.33
Rot. Bonds41

About 2-dodecyldotriacontanoic acid

2-dodecyldotriacontanoic acid (PubChem CID 90853745) has the molecular formula C44H88O2 and a molecular weight of 649.19 g/mol. Its IUPAC name is 2-dodecyldotriacontanoic acid.

Molecular Properties

Compound Name2-dodecyldotriacontanoic acid
PubChem CID90853745
Molecular FormulaC44H88O2
Molecular Weight649.19 g/mol
Exact Mass648.68
IUPAC Name2-dodecyldotriacontanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C44H88O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-43(44(45)46)41-39-37-35-33-14-12-10-8-6-4-2/h43H,3-42H2,1-2H3,(H,45,46)
InChIKeyROUTTXQHGGXYSU-UHFFFAOYSA-N
XLogP16.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds41
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.19
LogP ≤ 516.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
2-hexylnonanoic acid
CID 18521424
2-undecyltridecanoic acid;hydrate
CID 162315261
(2S)-2-butyldecanoic acid
CID 98176194

Frequently Asked Questions

What is the IUPAC name of 2-dodecyldotriacontanoic acid?
The IUPAC name of 2-dodecyldotriacontanoic acid (CID 90853745) is 2-dodecyldotriacontanoic acid.
What is the SMILES notation for 2-dodecyldotriacontanoic acid?
The canonical SMILES for 2-dodecyldotriacontanoic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-dodecyldotriacontanoic acid?
The InChIKey is ROUTTXQHGGXYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H88O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-43(44(45)46)41-39-37-35-33-14-12-10-8-6-4-2/h43H,3-42H2,1-2H3,(H,45,46).
What are the key properties of 2-dodecyldotriacontanoic acid?
2-dodecyldotriacontanoic acid has a molecular weight of 649.19 g/mol, XLogP of 16.33, 41 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyldotriacontanoic acid is sourced from PubChem (CID 90853745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).